2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide

C28H26BrClN4O4 — CID 126284226

About 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126284226) has the molecular formula C28H26BrClN4O4 and a molecular weight of 597.90 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126284226
• Molecular Formula: C28H26BrClN4O4
• Molecular Weight: 597.90 g/mol
• Exact Mass: 596.08
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H26BrClN4O4/c1-4-37-25-13-18(5-12-24(25)38-16-26(35)32-21-9-7-20(30)8-10-21)15-31-34-27(17(2)3)33-23-11-6-19(29)14-22(23)28(34)36/h5-15,17H,4,16H2,1-3H3,(H,32,35)
• InChIKey: CQXMZAQBOQCCTL-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.90
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126284226) is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is CQXMZAQBOQCCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClN4O4/c1-4-37-25-13-18(5-12-24(25)38-16-26(35)32-21-9-7-20(30)8-10-21)15-31-34-27(17(2)3)33-23-11-6-19(29)14-22(23)28(34)36/h5-15,17H,4,16H2,1-3H3,(H,32,35).

What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 597.90 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126284226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).